(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one

C20H30O5 — CID 162994887

IUPAC(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(O)CC[C@@H]2O
InChIInChI=1S/C20H30O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3/b8-5-/t14-,15+,16+,18+,19-,20+/m1/s1
InChIKeyHDTDWZFDJSNVEO-HDOJGXHJSA-N
MW350.46 g/mol
LogP2.65
Rot. Bonds

About (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one

(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one (PubChem CID 162994887) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one.

Molecular Properties

Compound Name(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
PubChem CID162994887
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(O)CC[C@@H]2O
InChIInChI=1S/C20H30O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3/b8-5-/t14-,15+,16+,18+,19-,20+/m1/s1
InChIKeyHDTDWZFDJSNVEO-HDOJGXHJSA-N
XLogP2.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,5S,7Z,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 177490666
(1R,3S,4R,7R,8R,11R,12R)-3,8,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecan-14-one
CID 162942692
[(1R,3S,5S,7Z,9R,12R,13R)-9-hydroperoxy-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-12-yl] acetate
CID 162933620
(1S,3R,4E,7Z,11R,12S)-3,11-dihydroxy-4,8,12-trimethyl-15-methylidene-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-14-one
CID 162951963
(1R,3S,5S,7E,9S,12E,15S)-9-hydroxy-5,9,13-trimethyl-18-methylidene-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-17-one
CID 162965524
[(1R,2S,6S,9S,11S,13R)-1,5,9-trimethyl-14-methylidene-15-oxo-10,16,19-trioxatetracyclo[11.3.2.12,5.09,11]nonadecan-6-yl] acetate
CID 171119680
(1R,4S,6S,8S,9E,13S,14R)-8,13-dihydroxy-4,9,13-trimethyl-17-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadec-9-en-16-one
CID 163113888
[(1R,3S,4R,7R,8R,11R,12R)-3-acetyloxy-8-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-11-yl] acetate
CID 163057115
(1S,4S,5R,12R,13R)-4,5,12-trihydroxy-4,8,12-trimethyl-16-methylidene-14-oxabicyclo[11.3.1]heptadec-8-en-15-one
CID 162862463
[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
CID 162944359
(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
CID 162914436
(3-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,8]octadecan-7-yl) acetate
CID 74393134

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one?
The IUPAC name of (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one (CID 162994887) is (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one.
What is the SMILES notation for (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one?
The canonical SMILES for (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)C/C=C\[C@](C)(O)CC[C@@H]2O.
What is the InChIKey of (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one?
The InChIKey is HDTDWZFDJSNVEO-HDOJGXHJSA-N. The full InChI is InChI=1S/C20H30O5/c1-13-14-6-11-19(3,25-17(13)22)15(21)7-10-18(2,23)8-5-9-20(4)16(12-14)24-20/h5,8,14-16,21,23H,1,6-7,9-12H2,2-4H3/b8-5-/t14-,15+,16+,18+,19-,20+/m1/s1.
What are the key properties of (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one?
(1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one has a molecular weight of 350.46 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7Z,9R,12S,13R)-9,12-dihydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-en-15-one is sourced from PubChem (CID 162994887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).